Fosthiazate_CONF241_gas

Title:	Fosthiazate_CONF241_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383362
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H18NO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Fosthiazate_CONF241_gas
S	1.402121	1.281421	-0.983342
S	-3.393249	0.126754	0.791352
P	0.449559	-0.541667	-1.007523
O	1.129653	-1.348589	0.175864
O	0.458197	-1.120289	-2.361735
O	-1.018740	-0.390788	1.795389
N	-1.184866	-0.313144	-0.509878
C	-2.118741	0.175891	-1.519823
C	1.384196	1.811294	0.790983
C	-3.513844	-0.122358	-0.996766
C	2.815847	2.118342	1.215562
C	-1.647364	-0.240889	0.786466
C	0.456154	3.004373	0.939653
C	3.729395	0.904069	1.241235
C	0.808478	-2.731254	0.416040
C	2.090835	-3.520512	0.518848
H	-1.935219	-0.323439	-2.468027
H	-1.982747	1.251765	-1.664063
H	1.010296	0.980659	1.388842
H	-4.252633	0.552247	-1.423941
H	-3.812231	-1.149442	-1.205753
H	3.232950	2.894869	0.567215
H	2.764992	2.557531	2.216882
H	0.783053	3.843892	0.324987
H	0.439459	3.334976	1.979719
H	-0.565874	2.756762	0.654879
H	3.335892	0.130781	1.902017
H	3.839381	0.465092	0.250323
H	4.722375	1.175566	1.598612
H	0.235949	-2.773997	1.342365
H	0.184896	-3.126740	-0.389640
H	2.650080	-3.486280	-0.415115
H	2.726304	-3.140705	1.318215
H	1.862442	-4.563565	0.738860

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C9	1.851841
S1	P3	2.057087
S2	C12	1.784180
S2	C10	1.809410
P3	N7	1.723722
P3	O5	1.472674
P3	O4	1.585577
O4	C15	1.439653
O6	C12	1.198150
N7	C12	1.378272
N7	C8	1.459886
C8	H18	1.093986
C8	C10	1.519491
C8	H17	1.087245
C9	C11	1.524523
C9	H19	1.089583
C9	C13	1.518816
C10	H20	1.087833
C10	H21	1.089776
C11	C14	1.519766
C11	H23	1.094584
C11	H22	1.094223
C13	H24	1.090628
C13	H26	1.089472
C13	H25	1.091473
C14	H29	1.089696
C14	H27	1.090620
C14	H28	1.089360
C15	C16	1.509284
C15	H31	1.092879
C15	H30	1.089814
C16	H33	1.089524
C16	H34	1.090196
C16	H32	1.089134

Total SCF energy

	Value	Units
Total Energy	-1772.18762505	Eh
Nuclear Repulsion	1707.77990036	Eh
Electronic Energy	-3479.96752541	Eh
One Electron Energy	-5834.92647776	Eh
Two Electron Energy	2354.95895235	Eh
Potential Energy	-3539.45912911	Eh
Kinetic Energy	1767.27150406	Eh
Virial Ratio	2.00278176
Dispersion correction	-0.018192610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.61302	-14.18198	-0.56896
y	1.89558	-1.74110	0.15448
z	7.38100	-7.13180	0.24920
μ [Debye]			1.62690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18762505	Eh
Final Single Point Energy	-1772.20581766
Nuclear Repulsion	1707.77990036	Eh
Dispersion correction	-0.018192610	Eh

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